Go to the documentation of this file.
38 #ifndef INTEGRALS_2EL_J_KERNEL_HEADER
39 #define INTEGRALS_2EL_J_KERNEL_HEADER
51 int interactionWithSelf,
Treal template_blas_sqrt(Treal x)
ergo_real * summedIntegralList
Definition: integrals_2el_utils.h:86
Constants for the number pi and some related numbers like sqrt(pi).
Definition: organize_distrs.h:121
double ergo_real
Definition: realtype.h:69
std::vector< batch_struct > batchList
Definition: organize_distrs.h:125
void addContrib(int row, int col, ergo_real value)
Definition: integrals_2el_utils.cc:67
Treal template_blas_fabs(Treal x)
std::vector< distr_group_struct > groupList
Definition: organize_distrs.h:123
std::vector< cluster_struct > clusterList
Definition: organize_distrs.h:124
monomial_info_struct monomial_info
Definition: integral_info.h:105
int no_of_monomials_list[MONOMIAL_N_MAX+1]
Definition: monomial_info.h:61
std::vector< int > spMatCountList
Definition: organize_distrs.h:131
Code for utility functions used by 2-electron integral computation (i.e. computation of J and K matri...
std::vector< int > spMatIdxList
Definition: organize_distrs.h:132
int get_related_integrals_hermite(const IntegralInfo &integralInfo, const JK::ExchWeights ¶msCAM, int n1max, int noOfMonomials_1, int n2max, int noOfMonomials_2, ergo_real dx0, ergo_real dx1, ergo_real dx2, ergo_real alpha0, ergo_real resultPreFactor, ergo_real *primitiveIntegralList)
Definition: integrals_hermite.cc:53
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
Code for various utilities used by 2-electron integral computation (i.e. computation of J and K matri...
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
static void transfer_to_result_J_list(int nBatchs, const std::vector< batch_struct > &batchList, const std::vector< basis_func_pair_struct > &basisFuncPairList, const std::vector< ergo_real > &result_J_list_local, ergo_real *result_J_list)
Definition: integrals_2el_J_kernel.cc:43
Definition: integrals_2el_utils.h:52
Code for computation of Coulomb integrals of Hermite Gaussians, using the the McMurchie-Davidson sche...
Definition: integral_info.h:148
Code for computational kernel for computing the Coulomb matrix J.
static void transfer_to_resultMatContrib(int nBatchs, const std::vector< batch_struct > &batchList, const std::vector< basis_func_pair_struct > &basisFuncPairList, const ergo_real *result_J_list_local, ResultMatContrib *resultMatContrib)
Definition: integrals_2el_J_kernel.cc:58
Definition: integrals_2el_utils.h:85
std::vector< basis_func_pair_struct > basisFuncPairList
Definition: organize_distrs.h:126
void do_summedIntegralList_contribs_self(const i_j_val_struct *conv_mat_1_sp, int conv_mat_1_sp_nnz, const i_j_val_struct *conv_mat_2_sp, int conv_mat_2_sp_nnz, int noOfMonomials_1, int noOfMonomials_2, const ergo_real *primitiveIntegralList, int noOfBasisFuncPairs_1, int noOfBasisFuncPairs_2, ergo_real *summedIntegralList)
Definition: integrals_2el_util_funcs.cc:339
Code for organizing a given set of primitive Gaussian distributions (typically coming from basis func...
std::vector< i_j_val_struct > spMatElementList
Definition: organize_distrs.h:130
ergo_real * primitiveIntegralList
Definition: integrals_2el_utils.h:87
void do_summedIntegralList_contribs_std(const i_j_val_struct *conv_mat_1_sp, int conv_mat_1_sp_nnz, const i_j_val_struct *conv_mat_2_sp, int conv_mat_2_sp_nnz, int noOfMonomials_1, int noOfMonomials_2, const ergo_real *primitiveIntegralList, int noOfBasisFuncPairs_1, int noOfBasisFuncPairs_2, ergo_real *summedIntegralList)
Definition: integrals_2el_util_funcs.cc:81
#define pitopow52
Definition: pi.h:59
int get_J_contribs_from_2_interacting_boxes(const IntegralInfo &integralInfo, ergo_real *result_J_list, ResultMatContrib *resultMatContrib, const distr_org_struct &distr_org_struct_1, const distr_org_struct &distr_org_struct_2, int interactionWithSelf, ergo_real threshold, JK_contribs_buffer_struct *bufferStructPtr)
Definition: integrals_2el_J_kernel.cc:75
int get_J_contribs_from_2_interacting_boxes(const IntegralInfo &integralInfo, ergo_real *result_J_list, ResultMatContrib *resultMatContrib, const distr_org_struct &distr_org_struct_1, const distr_org_struct &distr_org_struct_2, int interactionWithSelf, ergo_real threshold, JK_contribs_buffer_struct *bufferStructPtr)
Definition: integrals_2el_J_kernel.cc:75